2,4-dinitro-1H-imidazole

• ChemBase ID: 37910
• Molecular Formular: C3H2N4O4
• Molecular Mass: 158.07238
• Monoisotopic Mass: 158.00760456
• SMILES: n1c([N+](=O)[O-])c[nH]c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]cc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C3H2N4O4/c8-6(9)2-1-4-3(5-2)7(10)11/h1H,(H,4,5)
• InChIKey: FLDSOXFRYVOGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitro-1H-imidazole
• IUPAC Traditional name: 2,4-dinitro-1H-imidazole
• Synonyms: 2,4-Dinitro-1H-imidazole; 2,4-dinitroimidazole

Database IDs

• CAS Number: 5213-49-0
• MDL Number: MFCD00516999
• PubChem SID: 161001217
• PubChem CID: 21275

CALCULATED PROPERTIES

• Acid pKa: 5.4334564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.696316
• LogD (pH = 7.4): -0.3098673
• Log P: 1.0134517
• Molar Refractivity: 31.4406 cm^3
• Polarizability: 11.374058 Å^3
• Polar Surface Area: 114.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%